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{
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"results": [
{
"id": "mp-1518827",
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"structure_string": "Ba2 Ca2 Tb2 Bi2 O12\n1.0\n6.005138 -0.007686 0.013338\n-0.004744 6.082180 -0.004362\n0.022115 -0.003369 8.569396\nBa Ca Tb Bi O\n2 2 2 2 12\ndirect\n0.994337 0.033735 0.250398 Ba\n0.005663 0.966265 0.749602 Ba\n0.510028 0.539513 0.252062 Ca\n0.489972 0.460487 0.747938 Ca\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.203980 0.218433 0.962317 O\n0.309308 0.707409 0.559155 O\n0.796020 0.781567 0.037683 O\n0.690692 0.292591 0.440845 O\n0.288286 0.695662 0.936668 O\n0.215745 0.204893 0.531045 O\n0.711714 0.304338 0.063332 O\n0.784255 0.795107 0.468955 O\n0.433141 0.934354 0.257727 O\n0.111333 0.496716 0.241509 O\n0.566859 0.065646 0.742273 O\n0.888667 0.503284 0.758491 O\n",
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{
"id": "mp-1195858",
"created_at": "2022-09-04T14:41:05.024980Z",
"structure_string": "Na8 Ga8 Si38\n1.0\n10.376410 0.000000 0.000000\n0.026558 10.394258 0.000000\n0.030565 0.005629 10.408102\nNa Ga Si\n8 8 38\ndirect\n0.000924 0.001452 0.998845 Na\n0.749980 0.498734 0.000280 Na\n0.249600 0.499165 0.000443 Na\n0.999689 0.749562 0.501018 Na\n0.000134 0.250148 0.500095 Na\n0.499277 0.001074 0.751279 Na\n0.499093 0.000286 0.249158 Na\n0.500498 0.499481 0.499231 Na\n0.251369 0.999579 0.500167 Ga\n0.999588 0.499790 0.249855 Ga\n0.499446 0.749570 0.000809 Ga\n0.882544 0.999411 0.690823 Ga\n0.999847 0.308963 0.883115 Ga\n0.309255 0.116983 0.999981 Ga\n0.499899 0.382964 0.191360 Ga\n0.808914 0.500470 0.616642 Ga\n0.747047 0.999573 0.496177 Si\n0.003828 0.504020 0.750070 Si\n0.503380 0.250931 0.997277 Si\n0.813893 0.813746 0.818230 Si\n0.185833 0.182200 0.811489 Si\n0.817014 0.183800 0.185169 Si\n0.182773 0.815874 0.182918 Si\n0.315905 0.315168 0.682909 Si\n0.681785 0.686789 0.686123 Si\n0.687182 0.315742 0.317610 Si\n0.316971 0.683912 0.317219 Si\n0.180857 0.183854 0.188783 Si\n0.815941 0.816093 0.183251 Si\n0.184277 0.817045 0.816775 Si\n0.811293 0.184873 0.816875 Si\n0.683427 0.683324 0.315913 Si\n0.312057 0.315976 0.318723 Si\n0.316875 0.683693 0.684034 Si\n0.682113 0.312155 0.684777 Si\n0.119478 0.999580 0.694032 Si\n0.880302 0.998979 0.305620 Si\n0.114892 0.999109 0.305682 Si\n0.000072 0.694113 0.880997 Si\n0.000196 0.695163 0.114689 Si\n0.000006 0.304703 0.119555 Si\n0.695210 0.884894 0.000909 Si\n0.693908 0.119053 0.000455 Si\n0.304382 0.880558 0.000038 Si\n0.499523 0.380414 0.805392 Si\n0.499500 0.615092 0.804565 Si\n0.500284 0.619558 0.195710 Si\n0.194470 0.501322 0.618886 Si\n0.194787 0.500962 0.385840 Si\n0.804832 0.500112 0.381543 Si\n0.384564 0.195781 0.499073 Si\n0.618054 0.193464 0.499503 Si\n0.385038 0.804026 0.499888 Si\n0.617995 0.806715 0.500203 Si\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Si"
],
"chemical_system": "Ga-Na-Si",
"density": 2.6758624295813815,
"density_atomic": 0.04810404578084797,
"volume": 1122.5667014789728,
"volume_molar": 12.518990164435694,
"formula_full": "Na8 Ga8 Si38",
"formula_reduced": "Na4Ga4Si19",
"formula_anonymous": "A4B4C19",
"energy": -239.69720225,
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"updated_at": "2021-11-28T01:35:13.426000Z",
"spacegroup": 1
},
{
"id": "mp-1094978",
"created_at": "2022-09-04T14:41:05.027638Z",
"structure_string": "Hf2 Mg2\n1.0\n2.513375 -4.353294 0.000000\n2.513375 4.353294 0.000000\n0.000000 0.000000 5.663275\nHf Mg\n2 2\ndirect\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hf-Mg",
"density": 5.434547644255128,
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"volume": 123.92899724308246,
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"formula_full": "Hf2 Mg2",
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"energy": -16.66971124,
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"updated_at": "2021-11-28T01:35:13.023000Z",
"spacegroup": 194
},
{
"id": "mp-1180165",
"created_at": "2022-09-04T14:41:05.030058Z",
"structure_string": "Na8 O16\n1.0\n5.195122 0.000000 0.000000\n0.000000 6.545755 0.000000\n0.000000 0.000000 9.218289\nNa O\n8 16\ndirect\n0.655505 0.628743 0.116801 Na\n0.155505 0.871257 0.883199 Na\n0.344495 0.128743 0.383199 Na\n0.844495 0.371257 0.616801 Na\n0.344495 0.371257 0.883199 Na\n0.844495 0.128743 0.116801 Na\n0.655505 0.871257 0.616801 Na\n0.155505 0.628743 0.383199 Na\n0.674688 0.637311 0.412372 O\n0.174688 0.862689 0.587628 O\n0.325312 0.137311 0.087628 O\n0.825312 0.362689 0.912372 O\n0.325312 0.362689 0.587628 O\n0.825312 0.137311 0.412372 O\n0.674688 0.862689 0.912372 O\n0.174688 0.637311 0.087628 O\n0.432959 0.299056 0.160366 O\n0.932959 0.200944 0.839634 O\n0.567041 0.799056 0.339634 O\n0.067041 0.700944 0.660366 O\n0.567041 0.700944 0.839634 O\n0.067041 0.799056 0.160366 O\n0.432959 0.200944 0.660366 O\n0.932959 0.299056 0.339634 O\n",
"nsites": 24,
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"elements": [
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"O"
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"chemical_system": "Na-O",
"density": 2.3302670174155216,
"density_atomic": 0.07656061710200882,
"volume": 313.4770970827282,
"volume_molar": 7.865846681951562,
"formula_full": "Na8 O16",
"formula_reduced": "NaO2",
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"energy": -109.82828213,
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"updated_at": "2021-11-28T01:35:12.116000Z",
"spacegroup": 61
},
{
"id": "mp-1197879",
"created_at": "2022-09-04T14:41:05.033907Z",
"structure_string": "Na8 B16 O44\n1.0\n9.320522 0.000000 0.000000\n0.000000 7.158265 0.000000\n0.000000 1.347371 14.897784\nNa B O\n8 16 44\ndirect\n0.990557 0.762601 0.784666 Na\n0.490557 0.237399 0.715334 Na\n0.009443 0.237399 0.215334 Na\n0.509443 0.762601 0.284666 Na\n0.749487 0.713798 0.621347 Na\n0.249487 0.286202 0.878653 Na\n0.250513 0.286202 0.378653 Na\n0.750513 0.713798 0.121347 Na\n0.663902 0.495906 0.930113 B\n0.163902 0.504094 0.569887 B\n0.336098 0.504094 0.069887 B\n0.836098 0.495906 0.430113 B\n0.750938 0.442292 0.777917 B\n0.250938 0.557708 0.722083 B\n0.249062 0.557708 0.222083 B\n0.749062 0.442292 0.277917 B\n0.995161 0.419994 0.697797 B\n0.495161 0.580006 0.802203 B\n0.004839 0.580006 0.302203 B\n0.504839 0.419994 0.197797 B\n0.838060 0.139310 0.727866 B\n0.338060 0.860690 0.772134 B\n0.161940 0.860690 0.272134 B\n0.661940 0.139310 0.227866 B\n0.525709 0.515956 0.897769 O\n0.025709 0.484044 0.602231 O\n0.474291 0.484044 0.102231 O\n0.974291 0.515956 0.397769 O\n0.617021 0.537278 0.744420 O\n0.117021 0.462722 0.755580 O\n0.382979 0.462722 0.255580 O\n0.882979 0.537278 0.244420 O\n0.729415 0.238969 0.764689 O\n0.229415 0.761031 0.735311 O\n0.270585 0.761031 0.235311 O\n0.770585 0.238969 0.264689 O\n0.869984 0.521909 0.724997 O\n0.369984 0.478091 0.775003 O\n0.130016 0.478091 0.275003 O\n0.630016 0.521909 0.224997 O\n0.974338 0.213582 0.711274 O\n0.474338 0.786418 0.788726 O\n0.025662 0.786418 0.288726 O\n0.525662 0.213582 0.211274 O\n0.821084 0.960589 0.705814 O\n0.321084 0.039411 0.794186 O\n0.178916 0.039411 0.294186 O\n0.678916 0.960589 0.205814 O\n0.801640 0.500389 0.519273 O\n0.301640 0.499611 0.980727 O\n0.198360 0.499611 0.480727 O\n0.698360 0.500389 0.019273 O\n0.508737 0.105627 0.560196 O\n0.008737 0.894373 0.939804 O\n0.491263 0.894373 0.439804 O\n0.991263 0.105627 0.060196 O\n0.777474 0.471892 0.873573 O\n0.277474 0.528108 0.626427 O\n0.222526 0.528108 0.126427 O\n0.722526 0.471892 0.373573 O\n0.560651 0.975930 0.989434 O\n0.060651 0.024070 0.510566 O\n0.439349 0.024070 0.010566 O\n0.939349 0.975930 0.489434 O\n0.542756 0.938382 0.574851 O\n0.042756 0.061618 0.925149 O\n0.457244 0.061618 0.425149 O\n0.957244 0.938382 0.074851 O\n",
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"volume": 993.9617707871429,
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"formula_full": "Na8 B16 O44",
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"energy": -453.09251971,
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"updated_at": "2021-11-28T01:35:15.102000Z",
"spacegroup": 14
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{
"id": "mp-1074641",
"created_at": "2022-09-04T14:41:05.035673Z",
"structure_string": "Mg8 Si4\n1.0\n5.491569 0.000000 0.000000\n0.000000 5.165162 0.000000\n0.000000 1.674630 8.287566\nMg Si\n8 4\ndirect\n0.907997 0.054075 0.712566 Mg\n0.186339 0.494631 0.122324 Mg\n0.686339 0.505369 0.877676 Mg\n0.399397 0.347637 0.507540 Mg\n0.407997 0.945925 0.287434 Mg\n0.386059 0.003608 0.904543 Mg\n0.886059 0.996392 0.095457 Mg\n0.899397 0.652363 0.492460 Mg\n0.169702 0.507789 0.792355 Si\n0.950914 0.189052 0.381914 Si\n0.450914 0.810948 0.618086 Si\n0.669702 0.492211 0.207645 Si\n",
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"formula_full": "Mg8 Si4",
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{
"id": "mp-1111189",
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"structure_string": "Na2 Co1 Hg1 F6\n1.0\n6.029977 0.000000 0.000000\n3.014989 5.222113 0.000000\n3.014989 1.740704 4.923455\nNa Co Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Hg\n0.223424 0.776576 0.223424 F\n0.776576 0.776576 0.223424 F\n0.776576 0.223424 0.776576 F\n0.776576 0.223424 0.223424 F\n0.223424 0.776576 0.776576 F\n0.223424 0.223424 0.776576 F\n",
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{
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"created_at": "2022-09-04T14:41:05.453554Z",
"structure_string": "Rb2 Yb2 O5\n1.0\n4.419332 0.000000 0.000000\n0.000000 4.419332 0.000000\n0.000000 0.000000 9.370283\nRb Yb O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.265137 Yb\n0.500000 0.500000 0.734863 Yb\n0.500000 0.000000 0.216783 O\n0.500000 0.000000 0.783217 O\n0.000000 0.500000 0.216783 O\n0.000000 0.500000 0.783217 O\n0.500000 0.500000 0.500000 O\n",
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{
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}